2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone

C21H18Cl2F2N4O3 — CID 154877223

IUPAC2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone
SMILESO=C(C(F)Oc1ccc(Cl)c(F)c1)N1CC[C@H](n2cc(COc3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C21H18Cl2F2N4O3/c22-13-1-3-16(4-2-13)31-12-14-10-29(27-26-14)15-7-8-28(11-15)21(30)20(25)32-17-5-6-18(23)19(24)9-17/h1-6,9-10,15,20H,7-8,11-12H2/t15-,20?/m0/s1
InChIKeyHFYCWMTXHQSYCG-OOJLDXBWSA-N
MW483.30 g/mol
LogP4.45
Rot. Bonds7

About 2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone

2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone (PubChem CID 154877223) has the molecular formula C21H18Cl2F2N4O3 and a molecular weight of 483.30 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone
PubChem CID154877223
Molecular FormulaC21H18Cl2F2N4O3
Molecular Weight483.30 g/mol
Exact Mass482.07
IUPAC Name2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone
SMILESO=C(C(F)Oc1ccc(Cl)c(F)c1)N1CC[C@H](n2cc(COc3ccc(Cl)cc3)nn2)C1
InChIInChI=1S/C21H18Cl2F2N4O3/c22-13-1-3-16(4-2-13)31-12-14-10-29(27-26-14)15-7-8-28(11-15)21(30)20(25)32-17-5-6-18(23)19(24)9-17/h1-6,9-10,15,20H,7-8,11-12H2/t15-,20?/m0/s1
InChIKeyHFYCWMTXHQSYCG-OOJLDXBWSA-N
XLogP4.45
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-2-fluoro-1-[2-[[4-(phenylmethoxymethyl)triazol-1-yl]methyl]morpholin-4-yl]ethanone
CID 167873498
2-(4-chlorophenoxy)-N-[4-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]cyclohexyl]acetamide
CID 154877228
1-[3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]azetidin-1-yl]-2-[6-(trifluoromethyl)oxan-2-yl]ethanone
CID 167941190
(2,6-difluorophenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 91629925
(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 117055065
1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole
CID 110199114
3-[4-(methoxymethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 134161321
[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126853764
1-[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 99757740
(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757450
1-(3-methylcyclopentyl)-4-[(4-methylphenoxy)methyl]triazole
CID 126836995
2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178537

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone (CID 154877223) is 2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone is O=C(C(F)Oc1ccc(Cl)c(F)c1)N1CC[C@H](n2cc(COc3ccc(Cl)cc3)nn2)C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone?
The InChIKey is HFYCWMTXHQSYCG-OOJLDXBWSA-N. The full InChI is InChI=1S/C21H18Cl2F2N4O3/c22-13-1-3-16(4-2-13)31-12-14-10-29(27-26-14)15-7-8-28(11-15)21(30)20(25)32-17-5-6-18(23)19(24)9-17/h1-6,9-10,15,20H,7-8,11-12H2/t15-,20?/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone?
2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone has a molecular weight of 483.30 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-1-[(3S)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]pyrrolidin-1-yl]-2-fluoroethanone is sourced from PubChem (CID 154877223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).